5-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol

• ChemBase ID: 471858
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-3-4-10-26-11-7-18-20(24-15-23-18)22(26)8-12-25(13-9-22)21(28)17-6-5-16(2)19(27)14-17/h5-6,14-15,27H,3-4,7-13H2,1-2H3,(H,23,24)
• InChIKey: BJOSPRYKBNLEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• IUPAC Traditional name: 5-({5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• Synonyms: 5-[(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.239025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.058233824
• LogD (pH = 7.4): 1.6179045
• Log P: 2.205336
• Molar Refractivity: 111.6591 cm^3
• Polarizability: 42.182167 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.38
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4